PRD_002168
概要
名称: | N-[(benzyloxy)carbonyl]-O-carbamimidamido-L-homoseryl-N-{(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenylethyl)amino]heptan-4-yl}-L-valinamide |
組成式: | C34 H51 N7 O7 |
電荷: | 0 |
化学式量: | 669.811 |
分子種別: | peptide-like |
ポリマー配列: | PHQ, GGB, VAL, STA, PEA |
非ポリマー要素: | |
BIRDクラス: | Inhibitor |
PDB中の表現: | single molecule |
プログラム | バージョン | 表記 |
ACDLabs | 12.01 | N-[(benzyloxy)carbonyl]-O-carbamimidamido-L-homoseryl-N-{(3S,4S)-3-hydroxy-6-methyl-1-oxo-1-[(2-phenylethyl)amino]heptan-4-yl}-L-valinamide |
OpenEye OEToolkits | 1.9.2 | (phenylmethyl) N-[(2S)-4-carbamimidamidooxy-1-[[(2S)-3-methyl-1-[[(3S,4S)-6-methyl-3-oxidanyl-1-oxidanylidene-1-(2-phenylethylamino)heptan-4-yl]amino]-1-oxidanylidene-butan-2-yl]amino]-1-oxidanylidene-butan-2-yl]carbamate |
化合物記述子(線形表記)
種別 | プログラム | バージョン | 表記 |
SMILES | ACDLabs | 12.01 | c2c(COC(=O)NC(C(NC(C(C)C)C(=O)NC(C(O)CC(=O)NCCc1ccccc1)CC(C)C)=O)CCON\C(=N)N)cccc2 |
InChI | InChI | 1.03 | InChI=1S/C34H51N7O7/c1-22(2)19-27(28(42)20-29(43)37-17-15-24-11-7-5-8-12-24)38-32(45)30(23(3)4)40-31(44)26(16-18-48-41-33(35)36)39-34(46)47-21-25-13-9-6-10-14-25/h5-14,22-23,26-28,30,42H,15-21H2,1-4H3,(H,37,43)(H,38,45)(H,39,46)(H,40,44)(H4,35,36,41)/t26-,27-,28-,30-/m0/s1 |
InChIKey | InChI | 1.03 | VAHRPHLZONNTFF-NUISNXNRSA-N |
SMILES_CANONICAL | CACTVS | 3.385 | CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCONC(N)=N)NC(=O)OCc1ccccc1)C(C)C)[C@@H](O)CC(=O)NCCc2ccccc2 |
SMILES | CACTVS | 3.385 | CC(C)C[CH](NC(=O)[CH](NC(=O)[CH](CCONC(N)=N)NC(=O)OCc1ccccc1)C(C)C)[CH](O)CC(=O)NCCc2ccccc2 |
SMILES_CANONICAL | OpenEye OEToolkits | 1.9.2 | [H]/N=C(/N)\NOCC[C@@H](C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)[C@H](CC(=O)NCCc1ccccc1)O)NC(=O)OCc2ccccc2 |
SMILES | OpenEye OEToolkits | 1.9.2 | CC(C)CC(C(CC(=O)NCCc1ccccc1)O)NC(=O)C(C(C)C)NC(=O)C(CCONC(=N)N)NC(=O)OCc2ccccc2 |